[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate

C32H25ClN2O5 — CID 19126604

IUPAC[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C32H25ClN2O5/c1-2-37-28-13-6-4-11-25(28)32(36)39-23-14-15-24-29(17-23)40-31(35)26(18-34)30(24)20-9-7-10-22(16-20)38-19-21-8-3-5-12-27(21)33/h3-17,30H,2,19,35H2,1H3
InChIKeyPAAATXVBYJKKCY-UHFFFAOYSA-N
MW553.01 g/mol
LogP6.76
Rot. Bonds8

About [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate

[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate (PubChem CID 19126604) has the molecular formula C32H25ClN2O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
PubChem CID19126604
Molecular FormulaC32H25ClN2O5
Molecular Weight553.01 g/mol
Exact Mass552.15
IUPAC Name[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C32H25ClN2O5/c1-2-37-28-13-6-4-11-25(28)32(36)39-23-14-15-24-29(17-23)40-31(35)26(18-34)30(24)20-9-7-10-22(16-20)38-19-21-8-3-5-12-27(21)33/h3-17,30H,2,19,35H2,1H3
InChIKeyPAAATXVBYJKKCY-UHFFFAOYSA-N
XLogP6.76
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129694
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19129686
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19125187
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19126607
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19127535

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
The IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate (CID 19126604) is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate.
What is the SMILES notation for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
The canonical SMILES for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
The InChIKey is PAAATXVBYJKKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5/c1-2-37-28-13-6-4-11-25(28)32(36)39-23-14-15-24-29(17-23)40-31(35)26(18-34)30(24)20-9-7-10-22(16-20)38-19-21-8-3-5-12-27(21)33/h3-17,30H,2,19,35H2,1H3.
What are the key properties of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate?
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate has a molecular weight of 553.01 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate is sourced from PubChem (CID 19126604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).